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Re: [lammps-users] FEP calculation on charged cluster
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Re: [lammps-users] FEP calculation on charged cluster


From: Agilio Padua <agilio.padua@...24...>
Date: Tue, 21 Nov 2017 17:27:56 +0100

I was trying to understand your problem but have some questions about your setup:

Is your system kept charge neutral during the FEP calculation? There can be large long range effects if not.

I don’t understand what is the unperturbed state: charges +1 or QEQ charges? If the latter, what are the typical values?

Agilio